1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine

C12H13F6N — CID 139966105

IUPAC1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H13F6N/c1-3-9(19-2)7-5-4-6-8(11(13,14)15)10(7)12(16,17)18/h4-6,9,19H,3H2,1-2H3
InChIKeyMXSGUWGFUKBLGC-UHFFFAOYSA-N
MW285.23 g/mol
LogP4.39
Rot. Bonds3

About 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine

1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine (PubChem CID 139966105) has the molecular formula C12H13F6N and a molecular weight of 285.23 g/mol. Its IUPAC name is 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine
PubChem CID139966105
Molecular FormulaC12H13F6N
Molecular Weight285.23 g/mol
Exact Mass285.10
IUPAC Name1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine
SMILESCCC(NC)c1cccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C12H13F6N/c1-3-9(19-2)7-5-4-6-8(11(13,14)15)10(7)12(16,17)18/h4-6,9,19H,3H2,1-2H3
InChIKeyMXSGUWGFUKBLGC-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.23
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(1S)-N-methyl-1-[2-(trifluoromethyl)phenyl]propan-1-amine
CID 24890731
1-[2,3-bis(trifluoromethyl)phenyl]propan-1-ol
CID 139965745
N,3,3-trimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 63890866
2-ethylsulfanyl-N-methyl-1-[2-(trifluoromethyl)phenyl]ethanamine
CID 65128452
N-[1-[2-(trifluoromethyl)phenyl]propyl]aniline
CID 15399389
N,3-dimethyl-1-[2-(trifluoromethyl)phenyl]hexan-1-amine
CID 115845337
1-[2-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-N,4-dimethylpentan-1-amine
CID 103032263
2-[1-(methylamino)propyl]phenol
CID 12862798
2-(butan-2-ylamino)-2-[2-(trifluoromethyl)phenyl]ethanol
CID 61049420
N,2,2-trimethyl-1-[2-(trifluoromethyl)phenyl]butan-1-amine
CID 115853824
N-methyl-1-[2,4,6-tris(trifluoromethyl)phenyl]propan-1-amine
CID 139965873
1-(3-bromo-2-methylphenyl)-N-methylpropan-1-amine
CID 114979373

Frequently Asked Questions

What is the IUPAC name of 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine?
The IUPAC name of 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine (CID 139966105) is 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine.
What is the SMILES notation for 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine?
The canonical SMILES for 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine is CCC(NC)c1cccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine?
The InChIKey is MXSGUWGFUKBLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6N/c1-3-9(19-2)7-5-4-6-8(11(13,14)15)10(7)12(16,17)18/h4-6,9,19H,3H2,1-2H3.
What are the key properties of 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine?
1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine has a molecular weight of 285.23 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-bis(trifluoromethyl)phenyl]-N-methylpropan-1-amine is sourced from PubChem (CID 139966105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).